1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid

C19H21BrN2O2 — CID 71564860

IUPAC1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c20-16-6-8-17(9-7-16)21-19(18(23)24)10-12-22(13-11-19)14-15-4-2-1-3-5-15/h1-9,21H,10-14H2,(H,23,24)
InChIKeyMRDWUNNJPPABIP-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.98
Rot. Bonds5

About 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid

1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid (PubChem CID 71564860) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
PubChem CID71564860
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c20-16-6-8-17(9-7-16)21-19(18(23)24)10-12-22(13-11-19)14-15-4-2-1-3-5-15/h1-9,21H,10-14H2,(H,23,24)
InChIKeyMRDWUNNJPPABIP-UHFFFAOYSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile
CID 13364137
sodium;4-anilino-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydride
CID 173365914
1-benzyl-4-(butan-2-ylamino)piperidine-4-carboxylic acid
CID 61024423
[4-anilino-1-(pyridin-4-ylmethyl)piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155878699
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid;hydrochloride
CID 71758384
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
4-anilino-1-[(4-fluorophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155874133
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
CID 171395102
1-benzyl-4-(4-bromophenyl)piperidin-4-amine
CID 72698436

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid (CID 71564860) is 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid is O=C(O)C1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid?
The InChIKey is MRDWUNNJPPABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c20-16-6-8-17(9-7-16)21-19(18(23)24)10-12-22(13-11-19)14-15-4-2-1-3-5-15/h1-9,21H,10-14H2,(H,23,24).
What are the key properties of 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid?
1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid has a molecular weight of 389.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid is sourced from PubChem (CID 71564860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).